ChemSpider 2D Image | citrinadin A | C35H52N4O6

citrinadin A

  • Molecular FormulaC35H52N4O6
  • Average mass624.811 Da
  • Monoisotopic mass624.388672 Da
  • ChemSpider ID10480990

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

Featured data source
Natural Product Updates

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,3aS,6R,8S,9aS,10aR)-7'-{[(2S)-3,3-Dimethyl-2-oxiranyl]carbonyl}-10a-hydroxy-1,1,6-trimethyl-3a-(methylamino)-2'-oxo-1,1',2',3a,4,6,7,8,9,9a,10,10a-dodecahydro-3H-spiro[cyclopenta[b]quinolizine-2,3 '-indol]-8-yl N,N-dimethyl-L-valinate [ACD/IUPAC Name]
citrinadin A
L-Valine, N,N-dimethyl-, (2S,3aS,6R,8S,9aS,10aR)-7'-[[(2S)-3,3-dimethyloxiranyl]carbonyl]-1,1',2',3a,4,6,7,8,9,9a,10,10a-dodecahydro-10a-hydroxy-1,1,6-trimethyl-3a-(methylamino)-2'-oxospiro[cyclopenta [b]quinolizine-2(3H),3'-[3H]indol]-8-yl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 740.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.4±3.0 kJ/mol
Flash Point: 401.7±32.9 °C
Index of Refraction: 1.602
Molar Refractivity: 171.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.83
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 22.16
ACD/KOC (pH 7.4): 141.48
Polar Surface Area: 124 Å2
Polarizability: 67.8±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 499.2±5.0 cm3

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